4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride

C38H43ClN6O6 — CID 45262274

About 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride

4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride (PubChem CID 45262274) has the molecular formula C38H43ClN6O6 and a molecular weight of 715.25 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
• PubChem CID: 45262274
• Molecular Formula: C38H43ClN6O6
• Molecular Weight: 715.25 g/mol
• Exact Mass: 714.29
• IUPAC Name: 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
• SMILES: Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
• InChI: InChI=1S/C38H42N6O6.ClH/c1-24-12-16-26-10-9-11-31(35(26)40-24)50-23-29-28(37(48)42(4)5)19-20-30(34(29)38(49)43(6)7)44(8)33(46)22-39-32(45)21-15-25-13-17-27(18-14-25)36(47)41(2)3;/h9-21H,22-23H2,1-8H3,(H,39,45);1H/b21-15+
• InChIKey: XMXCXVKFPCCIJJ-NEMIEIFKSA-N
• XLogP: 4.44
• TPSA: 132.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.25
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?

The IUPAC name of 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride (CID 45262274) is 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride.

What is the SMILES notation for 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?

The canonical SMILES for 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride is Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl.

What is the InChIKey of 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?

The InChIKey is XMXCXVKFPCCIJJ-NEMIEIFKSA-N. The full InChI is InChI=1S/C38H42N6O6.ClH/c1-24-12-16-26-10-9-11-31(35(26)40-24)50-23-29-28(37(48)42(4)5)19-20-30(34(29)38(49)43(6)7)44(8)33(46)22-39-32(45)21-15-25-13-17-27(18-14-25)36(47)41(2)3;/h9-21H,22-23H2,1-8H3,(H,39,45);1H/b21-15+;.

What are the key properties of 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?

4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 715.25 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 45262274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).